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      Crystal structure refinement with SHELXL

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          Abstract

          New features added to the refinement program SHELXL since 2008 are described and explained.

          Abstract

          The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

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          Author and article information

          Journal
          Acta Crystallogr C Struct Chem
          Acta Crystallogr C Struct Chem
          Acta Cryst. C
          Acta Crystallographica. Section C, Structural Chemistry
          International Union of Crystallography
          2053-2296
          01 January 2015
          01 January 2015
          01 January 2015
          : 71
          : Pt 1 ( publisher-idID: c150100 )
          : 3-8
          Affiliations
          [a ]Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077, Germany
          Author notes
          Article
          fa3356 ACSCGG S2053229614024218
          10.1107/S2053229614024218
          4294323
          25567568
          © G. M. Sheldrick 2015

          This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

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